3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid
TL;DR: 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid (CAS 4454-57-3) is a chemical compound with molecular formula C12H15NO6 and molecular weight 269.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid
Also Known As: 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid, 3,5-diethoxycarbonyl-4-methylpyrrole-2-carboxylic acid, AI-942/13331751, 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylicacid, 4-methyl-pyrrole-2,3,5-tricarboxylic acid-3,5-diethyl ester
| Molecular Formula | C12H15NO6 |
|---|---|
| Molecular Weight | 269.09 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 106.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 269.08994 |
| Heavy Atoms | 19 |
| Complexity | 369.0 |
Chemical Identifiers
| CAS Number | 4454-57-3 |
|---|---|
| SMILES | CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)C(=O)O |
| InChIKey | GLIIUALSMNDSMN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid (CAS 4454-57-3), with molecular formula C12H15NO6 and molecular weight 269.09 g/mol. IUPAC: 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid.
Chemical Property Profile of 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid
Property Insights of 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid. Following Lipinski's Rule of Five, 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid?
The CAS number of 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid is 4454-57-3.
What is the molecular formula of 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid?
The molecular formula of 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid is C12H15NO6.
What is the molecular weight of 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid?
The molecular weight of 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid is 269.09 g/mol.
Where can I buy 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid?
You can request a quote for 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.